Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23148
- Core Entity Id
- 28918
- Source Entity Count
- 1
- Preferred Name
- Jamesoniellide k
- Name En
- Pubchem Id
- 101244630
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C2=CC(OC2=O)O)CC3C4(C(CCC=C4C(=O)O3)O)C
- Molecular Formula
- C20H22O8
- Molecular Weight
- 390.3880
- Inchikey
- DPEXRXRUZPXTSX-MQJAPLSZSA-N
- Inchi
- InChI=1S/C20H22O8/c1-9-6-13(11-8-16(22)28-18(11)24)26-17(23)10(9)7-15-20(2)12(19(25)27-15)4-3-5-14(20)21/h4,8,13-16,21-22H,3,5-7H2,1-2H3/t13-,14+,15-,16?,20+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@@H](C1)C2=CC(OC2=O)O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.8229
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jamesoniellide K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jamesoniellide K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jamesoniellide k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jamesoniellide k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
园叶苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
园叶苔YUAN YE TAI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031418
Npass
NPC301393
Tcmid
11811
Pub Chem
101244630
Tcmbank
TCMBANKIN049776
Etcm Ingredient
Jamesoniellide K
Itcmdb Generated
ITX-INGREDIENT-5F9E1AE33C75
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O8/c1-9-6-13(11-8-16(22)28-18(11)24)26-17(23)10(9)7-15-20(2)12(19(25)27-15)4-3-5-14(20)21/h4,8,13-16,21-22H,3,5-7H2,1-2H3/t13-,14+,15-,16?,20+/m0/s1
Mol Wt
390.3880000000002
Mol Log P
0.8228999999999997
In Ch Ikey
DPEXRXRUZPXTSX-MQJAPLSZSA-N
Tcm Name
园叶苔
Tcm Name2
YUAN YE TAI
Mol2 Path
/TCM_database/2007_3d_all/11814.mol2
Reference
3375
Num Hdonors
2
Drug Likeness
0.537
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=O)O[C@@H](C1)C2=CC(OC2=O)O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C2=CC(OC2=O)O)CC3C4(C(CCC=C4C(=O)O3)O)C
Molecular Weight
390.130
Molecular Weight
390.4 g/mol
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.672